导航

HEAS Data Platform · 材料科学计算数据库

Zr3TiGa3

Alexandria ALEX

Alex-ID: agm003544151 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Zr3TiGa3
Alex-ID
agm003544151
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
275.11
ų
晶胞参数 a
5.7821
Å
晶胞参数 b
5.7821
Å
晶胞参数 c
8.5874
Å
α 角
90.42
°
β 角
90.42
°
γ 角
106.60
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3TiGa3
Zr
6.00 · 42.9%
Ti
2.00 · 14.3%
Ga
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.2147
eV/atom
形成能
-0.3479
eV/atom
校正后总能量
-90.1247
eV
原始总能量
-90.1247
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
10.4883
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_296_spg12

分解产物

Zr3Ti2Ga3 ZrGa

计算时间

2022-04-04 11:33:22.551666

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003544151).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003544151
data_agm003544151
_cell_length_a     5.78205
_cell_length_b     5.78205
_cell_length_c     8.58742
_cell_angle_alpha  90.42282
_cell_angle_beta   90.42282
_cell_angle_gamma  106.60068
_cell_volume       275.10835
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.57770 0.57770 0.31549 1.00000
  Zr2 Zr 0.18118 0.81882 0.50000 1.00000
  Zr3 Zr 0.81882 0.18118 0.50000 1.00000
  Zr4 Zr 0.23078 0.76922 0.00000 1.00000
  Zr5 Zr 0.76922 0.23078 0.00000 1.00000
  Zr6 Zr 0.42230 0.42230 0.68451 1.00000
  Ti1 Ti 0.69858 0.69858 0.96843 1.00000
  Ti2 Ti 0.30142 0.30142 0.03157 1.00000
  Ga1 Ga 0.97411 0.97411 0.23002 1.00000
  Ga2 Ga 0.94854 0.52351 0.74190 1.00000
  Ga3 Ga 0.52351 0.94854 0.74190 1.00000
  Ga4 Ga 0.05146 0.47649 0.25810 1.00000
  Ga5 Ga 0.47649 0.05146 0.25810 1.00000
  Ga6 Ga 0.02589 0.02589 0.76998 1.00000
获取直接链接